[(E)-pyridin-3-ylmethylideneamino] N-(4-butoxyphenyl)carbamate

C17H19N3O3 — CID 20872718

IUPAC[(E)-pyridin-3-ylmethylideneamino] N-(4-butoxyphenyl)carbamate
SMILESCCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1
InChIInChI=1S/C17H19N3O3/c1-2-3-11-22-16-8-6-15(7-9-16)20-17(21)23-19-13-14-5-4-10-18-12-14/h4-10,12-13H,2-3,11H2,1H3,(H,20,21)/b19-13+
InChIKeyGPBQAYXYNOXDEZ-CPNJWEJPSA-N
MW313.36 g/mol
LogP3.84
Rot. Bonds7

About [(E)-pyridin-3-ylmethylideneamino] N-(4-butoxyphenyl)carbamate

[(E)-pyridin-3-ylmethylideneamino] N-(4-butoxyphenyl)carbamate (PubChem CID 20872718) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is [(E)-pyridin-3-ylmethylideneamino] N-(4-butoxyphenyl)carbamate.

Molecular Properties

Compound Name[(E)-pyridin-3-ylmethylideneamino] N-(4-butoxyphenyl)carbamate
PubChem CID20872718
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name[(E)-pyridin-3-ylmethylideneamino] N-(4-butoxyphenyl)carbamate
SMILESCCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1
InChIInChI=1S/C17H19N3O3/c1-2-3-11-22-16-8-6-15(7-9-16)20-17(21)23-19-13-14-5-4-10-18-12-14/h4-10,12-13H,2-3,11H2,1H3,(H,20,21)/b19-13+
InChIKeyGPBQAYXYNOXDEZ-CPNJWEJPSA-N
XLogP3.84
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-pyridin-3-ylmethylideneamino] N-(4-butoxyphenyl)carbamate?
The IUPAC name of [(E)-pyridin-3-ylmethylideneamino] N-(4-butoxyphenyl)carbamate (CID 20872718) is [(E)-pyridin-3-ylmethylideneamino] N-(4-butoxyphenyl)carbamate.
What is the SMILES notation for [(E)-pyridin-3-ylmethylideneamino] N-(4-butoxyphenyl)carbamate?
The canonical SMILES for [(E)-pyridin-3-ylmethylideneamino] N-(4-butoxyphenyl)carbamate is CCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1.
What is the InChIKey of [(E)-pyridin-3-ylmethylideneamino] N-(4-butoxyphenyl)carbamate?
The InChIKey is GPBQAYXYNOXDEZ-CPNJWEJPSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-2-3-11-22-16-8-6-15(7-9-16)20-17(21)23-19-13-14-5-4-10-18-12-14/h4-10,12-13H,2-3,11H2,1H3,(H,20,21)/b19-13+.
What are the key properties of [(E)-pyridin-3-ylmethylideneamino] N-(4-butoxyphenyl)carbamate?
[(E)-pyridin-3-ylmethylideneamino] N-(4-butoxyphenyl)carbamate has a molecular weight of 313.36 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-pyridin-3-ylmethylideneamino] N-(4-butoxyphenyl)carbamate is sourced from PubChem (CID 20872718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).